Physics and Astronomy Department, Michigan State University, East Lansing, MI 48824, USA * email@example.com
Significant advances in Materials Science have been achieved by harnessing specific functionalities of nanostructures, such as improved mechanical, electrical and thermal properties, for particular applications. Predictive ab initio calculations suggest that designer nanostructures, such as schwarzites and related foam structures of carbon, may combine low gravimetric density with high stiffness and favorable electrical as well as thermal conductivity. Twisted carbon nanotube ropes  may store reversibly much more energy than other energy storage devices . Unusual charge and thermal transport properties can be expected in peapods consisting of doped fullerenes or diamondoids enclosed in a carbon nanotube . Unusual nanostructures such as Se double helices  or metallic sulfur chains  form inside the void of carbon nanotubes. Successful synthesis of such nanostructures precludes detailed understanding of their microscopic formation mechanism. Since direct observation of such atomic-scale processes is very hard by experimental means, computer simulations are a welcome alternative to gain microscopic insight into the underlying processes.
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